The Quantum Calculation Of The Electronic Properties Of Organic-inorganic Hybrid Compound

Perovskite-like organic-inorganic hybrid compound is a kind of material which has special crystal structure. That no matter how the component and structure of the organic sheet and inorganic sheet change, and how freely you can design its properties, the inorganic sheet will be sandwiched by two organic sheets in the crystal.This dissertation has taken full advantage of this property and the general models of the material were constructed. The program Dmol3 and Castep based on the first principle were used to calculate the electronic properties of the material.There are two parts in the dissertation. The first one concentrates on the effect of the metal element on the properties of the material. In this part, the metal element Ge, Sn, Pb were taken as the research objects, and their models were constructed. Program DmoB was used to calculate the distribution of the electrons in the models, and program Castep was used to calculate the TDOS and PDOS of the models. The second part concentrates on the effect of the ammonium's structural change on the properties of the material. Several models were constructed, and program DmoB was used to calculate the distribution of the electrons in the models.In the first part of the dissertation, it can be found that the transfer of the electrons between the organic and inorganic sheets, as well as the atoms' net change in inorganic sheet was variational along with the adjustment of the metal element according to the data of the electron distribution got from the calculation. The analysis of the TDOS and PDOS calculated in the first part shows the change of the forbidden band's-width, the band structure and the chemical bonding along with the adjustment of the metal element.In the research of the second part, the rule of change of the electron distribution in different ammoniums was found. Some conjectures about the arrangement of the ammonium were made.Mulliken analysis, the molecule orbital theory, and the relations among the DOS, the band structure and molecule orbital were widely used in the dissertation.